Chemical Components in the PDB

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3SZ : Summary

Code

3SZ

One-letter code

X

Molecule name

3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline
OpenEye OEToolkits 1.7.0 3-[[(1S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline

Formula

C19 H23 N3 O6 S2

Formal charge

0

Molecular weight

453.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc(N)ccc1)N2CCCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3
SMILES CACTVS 3.370 Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N
Canonical SMILES CACTVS 3.370 Nc1cccc(c1)[S](=O)(=O)N2CCCN(CC2)[S](=O)(=O)c3ccc4OCCOc4c3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)S(=O)(=O)[N@]2CCC[N@](CC2)S(=O)(=O)c3ccc4c(c3)OCCO4)N

IUPAC InChI

InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2

IUPAC InChI key

GMHIOMMKSMSRLY-UHFFFAOYSA-N
3SZ

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned